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La3PrN4

Alexandria ALEX

Alex-ID: agm057233080 · Space group: P2/c (#13)

Basic Information

Formula
La3PrN4
Alex-ID
agm057233080
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
295.95
ų
Cell a
7.4888
Å
Cell b
6.4691
Å
Cell c
6.4705
Å
α angle
70.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrN4
La
6.00 · 37.5%
Pr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.4962
eV/atom
Corrected total energy
-126.6919
eV
Raw total energy
-126.6919
eV

Electronic Structure

Indirect band gap
0.3137
eV
Direct band gap
0.3137
eV
DOS at Fermi level
0.3002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

LaPr4N5 LaN

Computed at

2024-11-17 04:47:35.494258

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm057233080).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm057233080
data_agm057233080
_cell_length_a     7.48880
_cell_length_b     6.46910
_cell_length_c     6.47050
_cell_angle_alpha  70.75243
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.94675
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.62930 0.75000 0.00000 1.00000
  La2 La 0.37070 0.25000 0.00000 1.00000
  La3 La 0.37140 0.75000 0.50000 1.00000
  La4 La 0.87338 0.75000 0.50000 1.00000
  La5 La 0.62860 0.25000 0.50000 1.00000
  La6 La 0.12662 0.25000 0.50000 1.00000
  Pr1 Pr 0.12782 0.75000 0.00000 1.00000
  Pr2 Pr 0.87218 0.25000 0.00000 1.00000
  N1 N 0.36007 0.50122 0.25017 1.00000
  N2 N 0.13716 0.99935 0.24818 1.00000
  N3 N 0.63993 0.00122 0.25017 1.00000
  N4 N 0.86284 0.49935 0.24818 1.00000
  N5 N 0.13716 0.50065 0.75182 1.00000
  N6 N 0.36007 0.99878 0.74983 1.00000
  N7 N 0.86284 0.00065 0.75182 1.00000
  N8 N 0.63993 0.49878 0.74983 1.00000
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